Postdoctoral Appointee - Computational Research in Catalysis Science

The Chemical Sciences and Engineering (CSE) Division is seeking applicants for a postdoctoral appointee who will conduct computational research in Catalysis Science.

The project involves performing quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to identify the structures and to understand the complex mechanisms of molecular reactions occurring at the surface of various materials (heterogeneous catalysis).

Both cluster models and periodic models are used to represent the catalytic site. In addition, X-ray Spectroscopy (XAS) simulations (e.g., XANES) will be carried out to interpret experimental XAS spectra.

This research is closely aligned with the corresponding experimental studies.

Position Requirements

• This level of knowledge is typically achieved through a formal education in physical chemistry, inorganic chemistry, computational materials science, or chemical engineering at the Ph.D. degree level with zero to five years of experience or equivalent in the scientific application of this knowledge and computational research experience

• Comprehensive understanding of quantum mechanics and electronic structure theory is critical

• Experience with both molecular codes (e.g., Gaussian, ORCA) and periodic codes (e.g., VASP) is critical

• Considerable computational expertise in using quantum mechanical methods to calculate reaction mechanisms and kinetics in heterogeneous systems is essential

• Ability to program in C++ and Python languages would be an asset

• Considerable skill in written and oral communication is a requirement

• Ability to model Argonne’s Core Values: Impact, Safety, Respect, Integrity, and Teamwork

Job Family

Postdoctoral

Job Profile

Postdoctoral Appointee

Worker Type

Long-Term (Fixed Term)

Time Type

Full time

The expected hiring range for this position is $70,758.00 - $117,925.00.

Please note that the pay range information is a general guideline only. The pay offered to a selected candidate will be determined based on factors such as, but not limited to, the scope and responsibilities of the position, the qualifications of the selected candidate, business considerations, internal equity, and external market pay for comparable jobs. Additionally, comprehensive benefits are part of the total rewards package.

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